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IV.D.1. (XII.C.1.)

Geometry Comparison

C4H5N ((E)-2-Butenenitrile)


distance is atom 8 (C) to atom 10 (C)

Experimental bond length is 1.432  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.421
PM6 1.370
composite G3 1.441
G3B3 1.429
G4 1.429
CBS-Q 1.442

Calculated bond length in Å
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1.459 1.425 1.425 1.430 1.441 1.440 1.442 1.439 1.439 1.439 1.438 1.367 1.443 1.437 1.443 1.438
density functional LSDA 1.438 1.405 1.405 1.409 1.411 1.410 1.411 1.406 1.405 1.406     1.413 1.405 1.413  
SVWN   1.348     1.411   1.352                  
BLYP 1.465 1.426 1.426 1.431 1.432 1.432 1.433 1.428 1.428 1.426     1.434 1.426 1.434  
B1B95 1.452 1.417 1.417 1.422 1.424 1.424 1.425 1.421 1.421 1.421     1.426 1.420 1.426  
B3LYP 1.459 1.421 1.421 1.426 1.429 1.429 1.430 1.425   1.424 1.424 1.357 1.431 1.423    
B3LYPultrafine         1.429                     1.429
B3PW91   1.418 1.418 1.423 1.426 1.426 1.427 1.422   1.422     1.428 1.421 1.428  
mPW1PW91   1.417   1.422 1.425 1.425 1.426 1.422 1.422 1.422     1.427   1.426  
M06-2X         1.362                      
PBEPBE   1.422     1.426 1.426 1.427 1.423 1.423 1.423 1.422   1.428 1.422    
PBEPBEultrafine         1.426                      
PBE1PBE         1.425                      
HSEh1PBE         1.358                      
TPSSh         1.434   1.434             1.428    
Moller Plesset perturbation MP2   1.438 1.438 1.446 1.432 1.432 1.437 1.432 1.432     1.360 1.440 1.431    
MP2=FULL         1.430 1.430 1.430 1.430           1.424    
MP3         1.440   1.442                  
MP3=FULL         1.440   1.441                  
B2PLYP         1.359                 1.425    
B2PLYP=FULLultrafine         1.434                      
Configuration interaction CID         1.437                      
CISD         1.437                      
Quadratic configuration interaction QCISD   1.444                            
Coupled Cluster CCD         1.442                      

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1.457 1.462 1.449 1.453 1.440 1.440
density functional B1B95 1.452 1.450        
B3LYP 1.456 1.453 1.446 1.443 1.436 1.436
Moller Plesset perturbation MP2 1.478 1.457 1.467 1.447 1.460 1.460
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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